USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 CYS SG : rot -178:sc= -12.6! USER MOD Set 1.2: A 20 CYS SG : rot -114:sc= -24.8! USER MOD Set 1.3: A 22 SER OG : rot -59:sc= 0.879 USER MOD Set 1.4: A 40 HIS : no HD1:sc= -0.198 K(o=-76,f=-79) USER MOD Set 1.5: A 43 CYS SG : rot -158:sc= -39! USER MOD Set 2.1: A 37 HIS : no HE2:sc= 0.0932 K(o=0.14,f=-1.3) USER MOD Set 2.2: A 57 CYS SG : rot 118:sc= 0.0441 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -118:sc= 1.65 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.292 X(o=0.29,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.59 K(o=-0.59,f=-9.4!) USER MOD Single : A 52 LYS NZ :NH3+ -155:sc= 0.994 (180deg=0.587) USER MOD Single : A 53 LYS NZ :NH3+ 178:sc= -0.0709 (180deg=-0.0836) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 9.056 -9.815 -6.356 1.00 1.25 N ATOM 160 CA ASP A 12 9.455 -8.459 -6.733 1.00 1.38 C ATOM 161 C ASP A 12 8.233 -7.547 -6.830 1.00 1.34 C ATOM 162 O ASP A 12 7.390 -7.735 -7.701 1.00 1.76 O ATOM 163 CB ASP A 12 10.257 -8.479 -8.040 1.00 1.86 C ATOM 164 CG ASP A 12 11.133 -7.232 -8.150 1.00 2.35 C ATOM 165 OD1 ASP A 12 10.961 -6.335 -7.292 1.00 2.54 O ATOM 166 OD2 ASP A 12 11.988 -7.207 -9.062 1.00 3.39 O ATOM 0 HA ASP A 12 10.104 -8.054 -5.956 1.00 1.38 H new ATOM 0 HB2 ASP A 12 10.880 -9.373 -8.078 1.00 1.86 H new ATOM 0 HB3 ASP A 12 9.577 -8.529 -8.890 1.00 1.86 H new ATOM 171 N THR A 13 8.104 -6.611 -5.881 1.00 1.18 N ATOM 172 CA THR A 13 6.937 -5.754 -5.639 1.00 1.12 C ATOM 173 C THR A 13 5.603 -6.448 -5.966 1.00 1.07 C ATOM 174 O THR A 13 4.693 -5.856 -6.539 1.00 1.22 O ATOM 175 CB THR A 13 7.163 -4.406 -6.343 1.00 1.31 C ATOM 176 OG1 THR A 13 8.409 -3.902 -5.904 1.00 1.96 O ATOM 177 CG2 THR A 13 6.129 -3.323 -6.007 1.00 1.74 C ATOM 0 H THR A 13 8.858 -6.420 -5.221 1.00 1.18 H new ATOM 0 HA THR A 13 6.841 -5.552 -4.572 1.00 1.12 H new ATOM 0 HB THR A 13 7.098 -4.607 -7.412 1.00 1.31 H new ATOM 0 HG1 THR A 13 8.585 -3.041 -6.337 1.00 1.96 H new ATOM 0 HG21 THR A 13 6.370 -2.409 -6.550 1.00 1.74 H new ATOM 0 HG22 THR A 13 5.136 -3.666 -6.297 1.00 1.74 H new ATOM 0 HG23 THR A 13 6.146 -3.124 -4.935 1.00 1.74 H new ATOM 185 N GLU A 14 5.478 -7.702 -5.531 1.00 0.94 N ATOM 186 CA GLU A 14 4.251 -8.478 -5.597 1.00 0.84 C ATOM 187 C GLU A 14 3.415 -8.137 -4.360 1.00 0.90 C ATOM 188 O GLU A 14 2.781 -7.087 -4.307 1.00 1.56 O ATOM 189 CB GLU A 14 4.624 -9.966 -5.728 1.00 0.87 C ATOM 190 CG GLU A 14 4.834 -10.320 -7.205 1.00 1.46 C ATOM 191 CD GLU A 14 5.662 -11.592 -7.373 1.00 2.41 C ATOM 192 OE1 GLU A 14 5.121 -12.577 -7.921 1.00 2.80 O ATOM 193 OE2 GLU A 14 6.842 -11.546 -6.955 1.00 3.84 O ATOM 0 H GLU A 14 6.253 -8.216 -5.112 1.00 0.94 H new ATOM 0 HA GLU A 14 3.639 -8.240 -6.467 1.00 0.84 H new ATOM 0 HB2 GLU A 14 5.532 -10.174 -5.162 1.00 0.87 H new ATOM 0 HB3 GLU A 14 3.835 -10.587 -5.304 1.00 0.87 H new ATOM 0 HG2 GLU A 14 3.866 -10.451 -7.688 1.00 1.46 H new ATOM 0 HG3 GLU A 14 5.333 -9.493 -7.709 1.00 1.46 H new ATOM 200 N GLU A 15 3.448 -8.961 -3.314 1.00 0.63 N ATOM 201 CA GLU A 15 2.473 -8.868 -2.239 1.00 0.59 C ATOM 202 C GLU A 15 3.234 -8.554 -0.954 1.00 0.51 C ATOM 203 O GLU A 15 3.301 -9.355 -0.022 1.00 0.55 O ATOM 204 CB GLU A 15 1.636 -10.160 -2.186 1.00 0.68 C ATOM 205 CG GLU A 15 0.302 -10.038 -2.939 1.00 1.90 C ATOM 206 CD GLU A 15 0.421 -9.886 -4.457 1.00 3.15 C ATOM 207 OE1 GLU A 15 -0.500 -9.266 -5.034 1.00 4.15 O ATOM 208 OE2 GLU A 15 1.402 -10.411 -5.023 1.00 3.97 O ATOM 0 H GLU A 15 4.141 -9.699 -3.192 1.00 0.63 H new ATOM 0 HA GLU A 15 1.753 -8.065 -2.397 1.00 0.59 H new ATOM 0 HB2 GLU A 15 2.215 -10.980 -2.612 1.00 0.68 H new ATOM 0 HB3 GLU A 15 1.438 -10.417 -1.145 1.00 0.68 H new ATOM 0 HG2 GLU A 15 -0.300 -10.921 -2.725 1.00 1.90 H new ATOM 0 HG3 GLU A 15 -0.241 -9.179 -2.546 1.00 1.90 H new ATOM 215 N LYS A 16 3.838 -7.363 -0.917 1.00 0.50 N ATOM 216 CA LYS A 16 4.745 -6.973 0.158 1.00 0.48 C ATOM 217 C LYS A 16 4.387 -5.561 0.616 1.00 0.51 C ATOM 218 O LYS A 16 4.664 -4.587 -0.077 1.00 0.62 O ATOM 219 CB LYS A 16 6.205 -7.062 -0.320 1.00 0.56 C ATOM 220 CG LYS A 16 6.498 -8.421 -0.966 1.00 0.63 C ATOM 221 CD LYS A 16 7.988 -8.716 -1.150 1.00 0.81 C ATOM 222 CE LYS A 16 8.540 -8.061 -2.418 1.00 0.96 C ATOM 223 NZ LYS A 16 9.949 -8.460 -2.645 1.00 1.15 N ATOM 0 H LYS A 16 3.710 -6.646 -1.631 1.00 0.50 H new ATOM 0 HA LYS A 16 4.640 -7.652 1.004 1.00 0.48 H new ATOM 0 HB2 LYS A 16 6.404 -6.266 -1.037 1.00 0.56 H new ATOM 0 HB3 LYS A 16 6.876 -6.906 0.524 1.00 0.56 H new ATOM 0 HG2 LYS A 16 6.056 -9.206 -0.352 1.00 0.63 H new ATOM 0 HG3 LYS A 16 6.007 -8.463 -1.938 1.00 0.63 H new ATOM 0 HD2 LYS A 16 8.541 -8.354 -0.283 1.00 0.81 H new ATOM 0 HD3 LYS A 16 8.143 -9.794 -1.200 1.00 0.81 H new ATOM 0 HE2 LYS A 16 7.933 -8.350 -3.276 1.00 0.96 H new ATOM 0 HE3 LYS A 16 8.474 -6.976 -2.331 1.00 0.96 H new ATOM 0 HZ1 LYS A 16 10.304 -8.005 -3.510 1.00 1.15 H new ATOM 0 HZ2 LYS A 16 10.529 -8.163 -1.834 1.00 1.15 H new ATOM 0 HZ3 LYS A 16 10.005 -9.493 -2.750 1.00 1.15 H new ATOM 237 N CYS A 17 3.749 -5.465 1.778 1.00 0.56 N ATOM 238 CA CYS A 17 3.470 -4.251 2.531 1.00 0.53 C ATOM 239 C CYS A 17 4.803 -3.566 2.845 1.00 0.51 C ATOM 240 O CYS A 17 5.542 -4.015 3.722 1.00 0.55 O ATOM 241 CB CYS A 17 2.805 -4.725 3.828 1.00 0.52 C ATOM 242 SG CYS A 17 2.069 -3.452 4.878 1.00 0.50 S ATOM 0 H CYS A 17 3.388 -6.294 2.250 1.00 0.56 H new ATOM 0 HA CYS A 17 2.835 -3.548 1.992 1.00 0.53 H new ATOM 0 HB2 CYS A 17 2.027 -5.443 3.568 1.00 0.52 H new ATOM 0 HB3 CYS A 17 3.550 -5.261 4.416 1.00 0.52 H new ATOM 0 HG CYS A 17 1.585 -4.002 5.952 1.00 0.50 H new ATOM 247 N THR A 18 5.107 -2.447 2.187 1.00 0.56 N ATOM 248 CA THR A 18 6.330 -1.704 2.468 1.00 0.62 C ATOM 249 C THR A 18 6.062 -0.643 3.542 1.00 0.62 C ATOM 250 O THR A 18 6.875 0.251 3.771 1.00 0.78 O ATOM 251 CB THR A 18 6.821 -1.075 1.162 1.00 0.76 C ATOM 252 OG1 THR A 18 5.751 -0.331 0.624 1.00 0.86 O ATOM 253 CG2 THR A 18 7.267 -2.146 0.150 1.00 0.86 C ATOM 0 H THR A 18 4.523 -2.038 1.458 1.00 0.56 H new ATOM 0 HA THR A 18 7.104 -2.367 2.854 1.00 0.62 H new ATOM 0 HB THR A 18 7.685 -0.442 1.365 1.00 0.76 H new ATOM 0 HG1 THR A 18 5.498 -0.704 -0.246 1.00 0.86 H new ATOM 0 HG21 THR A 18 7.609 -1.662 -0.765 1.00 0.86 H new ATOM 0 HG22 THR A 18 8.081 -2.733 0.576 1.00 0.86 H new ATOM 0 HG23 THR A 18 6.427 -2.802 -0.079 1.00 0.86 H new ATOM 261 N ILE A 19 4.906 -0.732 4.204 1.00 0.59 N ATOM 262 CA ILE A 19 4.475 0.183 5.234 1.00 0.63 C ATOM 263 C ILE A 19 4.864 -0.430 6.584 1.00 0.65 C ATOM 264 O ILE A 19 5.902 -0.083 7.139 1.00 0.85 O ATOM 265 CB ILE A 19 2.971 0.387 5.083 1.00 0.64 C ATOM 266 CG1 ILE A 19 2.571 0.788 3.649 1.00 0.62 C ATOM 267 CG2 ILE A 19 2.477 1.357 6.164 1.00 0.67 C ATOM 268 CD1 ILE A 19 1.330 1.651 3.566 1.00 0.72 C ATOM 0 H ILE A 19 4.229 -1.473 4.023 1.00 0.59 H new ATOM 0 HA ILE A 19 4.947 1.163 5.160 1.00 0.63 H new ATOM 0 HB ILE A 19 2.464 -0.565 5.242 1.00 0.64 H new ATOM 0 HG12 ILE A 19 3.402 1.322 3.189 1.00 0.62 H new ATOM 0 HG13 ILE A 19 2.410 -0.117 3.063 1.00 0.62 H new ATOM 0 HG21 ILE A 19 1.402 1.504 6.057 1.00 0.67 H new ATOM 0 HG22 ILE A 19 2.691 0.943 7.149 1.00 0.67 H new ATOM 0 HG23 ILE A 19 2.987 2.314 6.054 1.00 0.67 H new ATOM 0 HD11 ILE A 19 1.120 1.887 2.523 1.00 0.72 H new ATOM 0 HD12 ILE A 19 0.484 1.114 3.994 1.00 0.72 H new ATOM 0 HD13 ILE A 19 1.491 2.575 4.121 1.00 0.72 H new ATOM 280 N CYS A 20 4.076 -1.385 7.093 1.00 0.65 N ATOM 281 CA CYS A 20 4.294 -2.080 8.348 1.00 0.78 C ATOM 282 C CYS A 20 5.139 -3.323 8.067 1.00 0.75 C ATOM 283 O CYS A 20 4.837 -4.391 8.594 1.00 1.23 O ATOM 284 CB CYS A 20 2.908 -2.436 8.946 1.00 1.25 C ATOM 285 SG CYS A 20 1.615 -2.902 7.725 1.00 1.80 S ATOM 0 H CYS A 20 3.234 -1.702 6.612 1.00 0.65 H new ATOM 0 HA CYS A 20 4.830 -1.465 9.071 1.00 0.78 H new ATOM 0 HB2 CYS A 20 3.035 -3.261 9.647 1.00 1.25 H new ATOM 0 HB3 CYS A 20 2.549 -1.582 9.521 1.00 1.25 H new ATOM 0 HG CYS A 20 0.673 -2.006 7.728 1.00 1.80 H new ATOM 290 N LEU A 21 6.166 -3.181 7.215 1.00 0.69 N ATOM 291 CA LEU A 21 7.097 -4.208 6.745 1.00 0.93 C ATOM 292 C LEU A 21 6.551 -5.632 6.904 1.00 1.21 C ATOM 293 O LEU A 21 7.020 -6.410 7.730 1.00 1.61 O ATOM 294 CB LEU A 21 8.483 -4.029 7.389 1.00 1.21 C ATOM 295 CG LEU A 21 8.480 -3.972 8.929 1.00 2.90 C ATOM 296 CD1 LEU A 21 9.741 -4.646 9.475 1.00 3.81 C ATOM 297 CD2 LEU A 21 8.468 -2.520 9.427 1.00 3.76 C ATOM 0 H LEU A 21 6.380 -2.271 6.807 1.00 0.69 H new ATOM 0 HA LEU A 21 7.213 -4.067 5.670 1.00 0.93 H new ATOM 0 HB2 LEU A 21 9.124 -4.851 7.072 1.00 1.21 H new ATOM 0 HB3 LEU A 21 8.929 -3.111 7.007 1.00 1.21 H new ATOM 0 HG LEU A 21 7.584 -4.485 9.278 1.00 2.90 H new ATOM 0 HD11 LEU A 21 9.734 -4.603 10.564 1.00 3.81 H new ATOM 0 HD12 LEU A 21 9.766 -5.687 9.153 1.00 3.81 H new ATOM 0 HD13 LEU A 21 10.623 -4.129 9.097 1.00 3.81 H new ATOM 0 HD21 LEU A 21 8.466 -2.509 10.517 1.00 3.76 H new ATOM 0 HD22 LEU A 21 9.354 -2.002 9.061 1.00 3.76 H new ATOM 0 HD23 LEU A 21 7.575 -2.016 9.058 1.00 3.76 H new ATOM 309 N SER A 22 5.553 -5.974 6.088 1.00 1.14 N ATOM 310 CA SER A 22 4.874 -7.264 6.123 1.00 1.60 C ATOM 311 C SER A 22 4.868 -7.843 4.718 1.00 1.01 C ATOM 312 O SER A 22 4.653 -7.129 3.749 1.00 0.77 O ATOM 313 CB SER A 22 3.444 -7.138 6.709 1.00 2.37 C ATOM 314 OG SER A 22 3.006 -5.787 6.908 1.00 2.54 O ATOM 0 H SER A 22 5.189 -5.347 5.371 1.00 1.14 H new ATOM 0 HA SER A 22 5.409 -7.944 6.786 1.00 1.60 H new ATOM 0 HB2 SER A 22 2.744 -7.640 6.041 1.00 2.37 H new ATOM 0 HB3 SER A 22 3.407 -7.664 7.663 1.00 2.37 H new ATOM 0 HG SER A 22 3.624 -5.329 7.515 1.00 2.54 H new ATOM 320 N ILE A 23 5.099 -9.140 4.578 1.00 1.03 N ATOM 321 CA ILE A 23 4.714 -9.819 3.356 1.00 0.82 C ATOM 322 C ILE A 23 3.269 -10.269 3.587 1.00 0.94 C ATOM 323 O ILE A 23 2.812 -10.251 4.731 1.00 1.21 O ATOM 324 CB ILE A 23 5.664 -10.993 3.098 1.00 0.92 C ATOM 325 CG1 ILE A 23 7.146 -10.635 3.332 1.00 1.28 C ATOM 326 CG2 ILE A 23 5.448 -11.501 1.673 1.00 0.72 C ATOM 327 CD1 ILE A 23 7.608 -9.358 2.623 1.00 1.24 C ATOM 0 H ILE A 23 5.542 -9.731 5.281 1.00 1.03 H new ATOM 0 HA ILE A 23 4.776 -9.185 2.472 1.00 0.82 H new ATOM 0 HB ILE A 23 5.429 -11.777 3.819 1.00 0.92 H new ATOM 0 HG12 ILE A 23 7.315 -10.523 4.403 1.00 1.28 H new ATOM 0 HG13 ILE A 23 7.765 -11.467 2.997 1.00 1.28 H new ATOM 0 HG21 ILE A 23 6.120 -12.337 1.479 1.00 0.72 H new ATOM 0 HG22 ILE A 23 4.416 -11.831 1.557 1.00 0.72 H new ATOM 0 HG23 ILE A 23 5.654 -10.698 0.965 1.00 0.72 H new ATOM 0 HD11 ILE A 23 8.661 -9.181 2.841 1.00 1.24 H new ATOM 0 HD12 ILE A 23 7.474 -9.471 1.547 1.00 1.24 H new ATOM 0 HD13 ILE A 23 7.018 -8.512 2.975 1.00 1.24 H new ATOM 339 N LEU A 24 2.541 -10.623 2.529 1.00 0.84 N ATOM 340 CA LEU A 24 1.132 -10.968 2.605 1.00 1.03 C ATOM 341 C LEU A 24 0.983 -12.412 2.124 1.00 1.20 C ATOM 342 O LEU A 24 1.031 -13.319 2.942 1.00 1.35 O ATOM 343 CB LEU A 24 0.312 -9.912 1.835 1.00 0.98 C ATOM 344 CG LEU A 24 0.738 -8.477 2.172 1.00 0.83 C ATOM 345 CD1 LEU A 24 0.122 -7.531 1.153 1.00 1.14 C ATOM 346 CD2 LEU A 24 0.318 -8.111 3.587 1.00 0.98 C ATOM 0 H LEU A 24 2.923 -10.677 1.585 1.00 0.84 H new ATOM 0 HA LEU A 24 0.733 -10.942 3.619 1.00 1.03 H new ATOM 0 HB2 LEU A 24 0.425 -10.079 0.764 1.00 0.98 H new ATOM 0 HB3 LEU A 24 -0.746 -10.038 2.067 1.00 0.98 H new ATOM 0 HG LEU A 24 1.824 -8.395 2.126 1.00 0.83 H new ATOM 0 HD11 LEU A 24 0.418 -6.507 1.382 1.00 1.14 H new ATOM 0 HD12 LEU A 24 0.471 -7.795 0.154 1.00 1.14 H new ATOM 0 HD13 LEU A 24 -0.964 -7.612 1.191 1.00 1.14 H new ATOM 0 HD21 LEU A 24 0.629 -7.090 3.806 1.00 0.98 H new ATOM 0 HD22 LEU A 24 -0.766 -8.187 3.676 1.00 0.98 H new ATOM 0 HD23 LEU A 24 0.789 -8.794 4.294 1.00 0.98 H new ATOM 358 N GLU A 25 0.929 -12.621 0.806 1.00 1.22 N ATOM 359 CA GLU A 25 1.034 -13.916 0.127 1.00 1.39 C ATOM 360 C GLU A 25 -0.007 -14.944 0.592 1.00 1.49 C ATOM 361 O GLU A 25 0.328 -16.079 0.912 1.00 2.17 O ATOM 362 CB GLU A 25 2.489 -14.438 0.098 1.00 1.72 C ATOM 363 CG GLU A 25 3.144 -14.769 1.450 1.00 1.19 C ATOM 364 CD GLU A 25 4.537 -15.374 1.267 1.00 1.32 C ATOM 365 OE1 GLU A 25 5.455 -14.594 0.923 1.00 2.04 O ATOM 366 OE2 GLU A 25 4.685 -16.596 1.488 1.00 1.82 O ATOM 0 H GLU A 25 0.804 -11.851 0.149 1.00 1.22 H new ATOM 0 HA GLU A 25 0.767 -13.743 -0.916 1.00 1.39 H new ATOM 0 HB2 GLU A 25 2.513 -15.337 -0.518 1.00 1.72 H new ATOM 0 HB3 GLU A 25 3.106 -13.692 -0.403 1.00 1.72 H new ATOM 0 HG2 GLU A 25 3.216 -13.863 2.052 1.00 1.19 H new ATOM 0 HG3 GLU A 25 2.513 -15.467 2.000 1.00 1.19 H new ATOM 373 N GLU A 26 -1.284 -14.542 0.533 1.00 1.71 N ATOM 374 CA GLU A 26 -2.451 -15.236 1.091 1.00 1.92 C ATOM 375 C GLU A 26 -2.570 -14.793 2.553 1.00 1.51 C ATOM 376 O GLU A 26 -1.710 -14.065 3.036 1.00 2.43 O ATOM 377 CB GLU A 26 -2.398 -16.764 0.865 1.00 3.14 C ATOM 378 CG GLU A 26 -3.769 -17.458 0.912 1.00 4.23 C ATOM 379 CD GLU A 26 -4.051 -18.166 2.240 1.00 4.72 C ATOM 380 OE1 GLU A 26 -4.911 -17.642 2.982 1.00 5.31 O ATOM 381 OE2 GLU A 26 -3.431 -19.225 2.481 1.00 5.18 O ATOM 0 H GLU A 26 -1.544 -13.673 0.067 1.00 1.71 H new ATOM 0 HA GLU A 26 -3.367 -14.960 0.569 1.00 1.92 H new ATOM 0 HB2 GLU A 26 -1.937 -16.961 -0.103 1.00 3.14 H new ATOM 0 HB3 GLU A 26 -1.752 -17.209 1.622 1.00 3.14 H new ATOM 0 HG2 GLU A 26 -4.548 -16.718 0.732 1.00 4.23 H new ATOM 0 HG3 GLU A 26 -3.827 -18.185 0.102 1.00 4.23 H new ATOM 388 N GLY A 27 -3.647 -15.128 3.260 1.00 2.05 N ATOM 389 CA GLY A 27 -3.820 -14.673 4.629 1.00 3.25 C ATOM 390 C GLY A 27 -4.285 -13.221 4.668 1.00 2.62 C ATOM 391 O GLY A 27 -5.443 -12.952 4.979 1.00 2.64 O ATOM 0 H GLY A 27 -4.407 -15.710 2.906 1.00 2.05 H new ATOM 0 HA2 GLY A 27 -4.548 -15.305 5.137 1.00 3.25 H new ATOM 0 HA3 GLY A 27 -2.879 -14.772 5.170 1.00 3.25 H new ATOM 395 N GLU A 28 -3.392 -12.275 4.368 1.00 2.26 N ATOM 396 CA GLU A 28 -3.669 -10.874 4.603 1.00 2.06 C ATOM 397 C GLU A 28 -4.369 -10.239 3.406 1.00 1.67 C ATOM 398 O GLU A 28 -4.140 -10.602 2.253 1.00 1.87 O ATOM 399 CB GLU A 28 -2.364 -10.129 4.870 1.00 2.39 C ATOM 400 CG GLU A 28 -1.873 -10.260 6.316 1.00 3.16 C ATOM 401 CD GLU A 28 -1.595 -11.691 6.774 1.00 3.76 C ATOM 402 OE1 GLU A 28 -2.558 -12.332 7.248 1.00 4.43 O ATOM 403 OE2 GLU A 28 -0.414 -12.090 6.708 1.00 4.84 O ATOM 0 H GLU A 28 -2.475 -12.463 3.963 1.00 2.26 H new ATOM 0 HA GLU A 28 -4.328 -10.803 5.469 1.00 2.06 H new ATOM 0 HB2 GLU A 28 -1.594 -10.507 4.197 1.00 2.39 H new ATOM 0 HB3 GLU A 28 -2.502 -9.074 4.635 1.00 2.39 H new ATOM 0 HG2 GLU A 28 -0.961 -9.674 6.429 1.00 3.16 H new ATOM 0 HG3 GLU A 28 -2.618 -9.820 6.979 1.00 3.16 H new ATOM 410 N ASP A 29 -5.193 -9.232 3.694 1.00 1.39 N ATOM 411 CA ASP A 29 -5.930 -8.502 2.678 1.00 1.16 C ATOM 412 C ASP A 29 -5.023 -7.532 1.936 1.00 0.95 C ATOM 413 O ASP A 29 -4.090 -6.956 2.503 1.00 1.14 O ATOM 414 CB ASP A 29 -7.096 -7.724 3.304 1.00 1.20 C ATOM 415 CG ASP A 29 -8.401 -8.501 3.190 1.00 1.79 C ATOM 416 OD1 ASP A 29 -8.771 -8.792 2.031 1.00 2.51 O ATOM 417 OD2 ASP A 29 -9.008 -8.766 4.250 1.00 2.78 O ATOM 0 H ASP A 29 -5.365 -8.903 4.644 1.00 1.39 H new ATOM 0 HA ASP A 29 -6.322 -9.233 1.972 1.00 1.16 H new ATOM 0 HB2 ASP A 29 -6.880 -7.522 4.353 1.00 1.20 H new ATOM 0 HB3 ASP A 29 -7.200 -6.759 2.809 1.00 1.20 H new ATOM 422 N VAL A 30 -5.369 -7.289 0.674 1.00 0.81 N ATOM 423 CA VAL A 30 -4.627 -6.454 -0.254 1.00 0.83 C ATOM 424 C VAL A 30 -5.547 -5.342 -0.746 1.00 0.78 C ATOM 425 O VAL A 30 -6.750 -5.549 -0.900 1.00 1.06 O ATOM 426 CB VAL A 30 -4.102 -7.309 -1.424 1.00 1.20 C ATOM 427 CG1 VAL A 30 -3.087 -8.344 -0.931 1.00 1.55 C ATOM 428 CG2 VAL A 30 -5.206 -8.051 -2.191 1.00 1.71 C ATOM 0 H VAL A 30 -6.210 -7.688 0.257 1.00 0.81 H new ATOM 0 HA VAL A 30 -3.764 -6.007 0.240 1.00 0.83 H new ATOM 0 HB VAL A 30 -3.636 -6.599 -2.107 1.00 1.20 H new ATOM 0 HG11 VAL A 30 -2.731 -8.935 -1.775 1.00 1.55 H new ATOM 0 HG12 VAL A 30 -2.244 -7.834 -0.464 1.00 1.55 H new ATOM 0 HG13 VAL A 30 -3.562 -9.001 -0.202 1.00 1.55 H new ATOM 0 HG21 VAL A 30 -4.761 -8.631 -2.999 1.00 1.71 H new ATOM 0 HG22 VAL A 30 -5.734 -8.720 -1.512 1.00 1.71 H new ATOM 0 HG23 VAL A 30 -5.908 -7.329 -2.607 1.00 1.71 H new ATOM 438 N ARG A 31 -5.007 -4.153 -1.010 1.00 0.83 N ATOM 439 CA ARG A 31 -5.777 -3.060 -1.582 1.00 0.80 C ATOM 440 C ARG A 31 -4.820 -2.241 -2.433 1.00 0.75 C ATOM 441 O ARG A 31 -3.663 -2.071 -2.053 1.00 1.31 O ATOM 442 CB ARG A 31 -6.424 -2.245 -0.444 1.00 0.87 C ATOM 443 CG ARG A 31 -7.762 -1.609 -0.856 1.00 1.13 C ATOM 444 CD ARG A 31 -7.652 -0.147 -1.310 1.00 1.71 C ATOM 445 NE ARG A 31 -7.937 0.789 -0.208 1.00 2.19 N ATOM 446 CZ ARG A 31 -8.290 2.075 -0.354 1.00 3.15 C ATOM 447 NH1 ARG A 31 -8.677 2.791 0.704 1.00 4.19 N ATOM 448 NH2 ARG A 31 -8.263 2.644 -1.561 1.00 4.07 N ATOM 0 H ARG A 31 -4.029 -3.925 -0.833 1.00 0.83 H new ATOM 0 HA ARG A 31 -6.594 -3.409 -2.213 1.00 0.80 H new ATOM 0 HB2 ARG A 31 -6.585 -2.894 0.416 1.00 0.87 H new ATOM 0 HB3 ARG A 31 -5.736 -1.461 -0.127 1.00 0.87 H new ATOM 0 HG2 ARG A 31 -8.197 -2.197 -1.664 1.00 1.13 H new ATOM 0 HG3 ARG A 31 -8.452 -1.665 -0.014 1.00 1.13 H new ATOM 0 HD2 ARG A 31 -6.650 0.040 -1.696 1.00 1.71 H new ATOM 0 HD3 ARG A 31 -8.348 0.033 -2.129 1.00 1.71 H new ATOM 0 HE ARG A 31 -7.860 0.430 0.743 1.00 2.19 H new ATOM 0 HH11 ARG A 31 -8.705 2.361 1.628 1.00 4.19 H new ATOM 0 HH12 ARG A 31 -8.944 3.768 0.588 1.00 4.19 H new ATOM 0 HH21 ARG A 31 -7.974 2.101 -2.374 1.00 4.07 H new ATOM 0 HH22 ARG A 31 -8.532 3.622 -1.670 1.00 4.07 H new ATOM 462 N ARG A 32 -5.280 -1.740 -3.582 1.00 0.58 N ATOM 463 CA ARG A 32 -4.431 -0.954 -4.467 1.00 0.60 C ATOM 464 C ARG A 32 -4.971 0.454 -4.587 1.00 0.62 C ATOM 465 O ARG A 32 -6.150 0.653 -4.893 1.00 0.97 O ATOM 466 CB ARG A 32 -4.204 -1.636 -5.824 1.00 0.63 C ATOM 467 CG ARG A 32 -5.478 -1.901 -6.631 1.00 1.16 C ATOM 468 CD ARG A 32 -5.755 -0.830 -7.694 1.00 1.02 C ATOM 469 NE ARG A 32 -7.031 -1.094 -8.375 1.00 1.57 N ATOM 470 CZ ARG A 32 -8.243 -0.820 -7.875 1.00 2.50 C ATOM 471 NH1 ARG A 32 -9.336 -1.193 -8.544 1.00 2.95 N ATOM 472 NH2 ARG A 32 -8.364 -0.186 -6.709 1.00 3.75 N ATOM 0 H ARG A 32 -6.235 -1.867 -3.917 1.00 0.58 H new ATOM 0 HA ARG A 32 -3.438 -0.888 -4.022 1.00 0.60 H new ATOM 0 HB2 ARG A 32 -3.536 -1.014 -6.420 1.00 0.63 H new ATOM 0 HB3 ARG A 32 -3.693 -2.584 -5.657 1.00 0.63 H new ATOM 0 HG2 ARG A 32 -5.397 -2.873 -7.117 1.00 1.16 H new ATOM 0 HG3 ARG A 32 -6.327 -1.955 -5.950 1.00 1.16 H new ATOM 0 HD2 ARG A 32 -5.783 0.155 -7.227 1.00 1.02 H new ATOM 0 HD3 ARG A 32 -4.944 -0.815 -8.422 1.00 1.02 H new ATOM 0 HE ARG A 32 -6.990 -1.519 -9.301 1.00 1.57 H new ATOM 0 HH11 ARG A 32 -9.247 -1.685 -9.433 1.00 2.95 H new ATOM 0 HH12 ARG A 32 -10.261 -0.986 -8.166 1.00 2.95 H new ATOM 0 HH21 ARG A 32 -7.531 0.094 -6.192 1.00 3.75 H new ATOM 0 HH22 ARG A 32 -9.290 0.020 -6.334 1.00 3.75 H new ATOM 486 N LEU A 33 -4.094 1.410 -4.309 1.00 0.50 N ATOM 487 CA LEU A 33 -4.279 2.825 -4.467 1.00 0.50 C ATOM 488 C LEU A 33 -4.392 3.152 -5.951 1.00 0.55 C ATOM 489 O LEU A 33 -3.827 2.446 -6.789 1.00 0.62 O ATOM 490 CB LEU A 33 -3.044 3.525 -3.878 1.00 0.60 C ATOM 491 CG LEU A 33 -2.888 3.410 -2.349 1.00 0.69 C ATOM 492 CD1 LEU A 33 -4.242 3.454 -1.629 1.00 2.58 C ATOM 493 CD2 LEU A 33 -2.129 2.153 -1.909 1.00 1.58 C ATOM 0 H LEU A 33 -3.169 1.187 -3.940 1.00 0.50 H new ATOM 0 HA LEU A 33 -5.185 3.158 -3.960 1.00 0.50 H new ATOM 0 HB2 LEU A 33 -2.153 3.111 -4.350 1.00 0.60 H new ATOM 0 HB3 LEU A 33 -3.084 4.581 -4.144 1.00 0.60 H new ATOM 0 HG LEU A 33 -2.295 4.279 -2.063 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -4.085 3.370 -0.554 1.00 2.58 H new ATOM 0 HD12 LEU A 33 -4.741 4.397 -1.850 1.00 2.58 H new ATOM 0 HD13 LEU A 33 -4.863 2.626 -1.971 1.00 2.58 H new ATOM 0 HD21 LEU A 33 -2.055 2.135 -0.822 1.00 1.58 H new ATOM 0 HD22 LEU A 33 -2.663 1.267 -2.251 1.00 1.58 H new ATOM 0 HD23 LEU A 33 -1.128 2.163 -2.341 1.00 1.58 H new ATOM 505 N PRO A 34 -5.047 4.271 -6.283 1.00 0.58 N ATOM 506 CA PRO A 34 -5.187 4.726 -7.654 1.00 0.67 C ATOM 507 C PRO A 34 -3.853 5.153 -8.274 1.00 0.71 C ATOM 508 O PRO A 34 -3.790 5.346 -9.483 1.00 0.90 O ATOM 509 CB PRO A 34 -6.189 5.884 -7.594 1.00 0.73 C ATOM 510 CG PRO A 34 -6.027 6.430 -6.176 1.00 0.68 C ATOM 511 CD PRO A 34 -5.724 5.174 -5.364 1.00 0.59 C ATOM 0 HA PRO A 34 -5.537 3.921 -8.300 1.00 0.67 H new ATOM 0 HB2 PRO A 34 -5.968 6.644 -8.343 1.00 0.73 H new ATOM 0 HB3 PRO A 34 -7.208 5.542 -7.778 1.00 0.73 H new ATOM 0 HG2 PRO A 34 -5.218 7.158 -6.113 1.00 0.68 H new ATOM 0 HG3 PRO A 34 -6.932 6.928 -5.828 1.00 0.68 H new ATOM 0 HD2 PRO A 34 -5.094 5.405 -4.505 1.00 0.59 H new ATOM 0 HD3 PRO A 34 -6.639 4.726 -4.977 1.00 0.59 H new ATOM 519 N CYS A 35 -2.769 5.258 -7.494 1.00 0.60 N ATOM 520 CA CYS A 35 -1.468 5.657 -8.012 1.00 0.67 C ATOM 521 C CYS A 35 -0.636 4.405 -8.331 1.00 0.70 C ATOM 522 O CYS A 35 0.600 4.428 -8.208 1.00 0.80 O ATOM 523 CB CYS A 35 -0.797 6.569 -6.968 1.00 0.68 C ATOM 524 SG CYS A 35 0.074 5.628 -5.675 1.00 1.16 S ATOM 0 H CYS A 35 -2.776 5.068 -6.492 1.00 0.60 H new ATOM 0 HA CYS A 35 -1.562 6.216 -8.943 1.00 0.67 H new ATOM 0 HB2 CYS A 35 -0.091 7.231 -7.469 1.00 0.68 H new ATOM 0 HB3 CYS A 35 -1.553 7.202 -6.504 1.00 0.68 H new ATOM 529 N MET A 36 -1.317 3.316 -8.699 1.00 0.77 N ATOM 530 CA MET A 36 -0.756 2.032 -9.078 1.00 0.88 C ATOM 531 C MET A 36 0.240 1.539 -8.034 1.00 0.81 C ATOM 532 O MET A 36 1.440 1.453 -8.279 1.00 0.87 O ATOM 533 CB MET A 36 -0.174 2.114 -10.499 1.00 1.12 C ATOM 534 CG MET A 36 -1.279 2.447 -11.512 1.00 1.53 C ATOM 535 SD MET A 36 -0.731 3.319 -13.006 1.00 3.02 S ATOM 536 CE MET A 36 -0.338 1.926 -14.094 1.00 2.86 C ATOM 0 H MET A 36 -2.336 3.316 -8.740 1.00 0.77 H new ATOM 0 HA MET A 36 -1.545 1.280 -9.105 1.00 0.88 H new ATOM 0 HB2 MET A 36 0.604 2.876 -10.537 1.00 1.12 H new ATOM 0 HB3 MET A 36 0.295 1.166 -10.762 1.00 1.12 H new ATOM 0 HG2 MET A 36 -1.765 1.519 -11.812 1.00 1.53 H new ATOM 0 HG3 MET A 36 -2.034 3.055 -11.013 1.00 1.53 H new ATOM 0 HE1 MET A 36 0.014 2.303 -15.055 1.00 2.86 H new ATOM 0 HE2 MET A 36 0.440 1.315 -13.637 1.00 2.86 H new ATOM 0 HE3 MET A 36 -1.231 1.320 -14.247 1.00 2.86 H new ATOM 546 N HIS A 37 -0.272 1.211 -6.849 1.00 0.78 N ATOM 547 CA HIS A 37 0.521 0.677 -5.756 1.00 0.82 C ATOM 548 C HIS A 37 -0.392 -0.226 -4.934 1.00 0.98 C ATOM 549 O HIS A 37 -1.488 0.207 -4.589 1.00 1.54 O ATOM 550 CB HIS A 37 1.076 1.849 -4.928 1.00 0.73 C ATOM 551 CG HIS A 37 2.468 2.227 -5.367 1.00 0.87 C ATOM 552 ND1 HIS A 37 2.863 3.317 -6.156 1.00 0.82 N ATOM 553 CD2 HIS A 37 3.565 1.459 -5.096 1.00 1.19 C ATOM 554 CE1 HIS A 37 4.178 3.161 -6.345 1.00 1.13 C ATOM 555 NE2 HIS A 37 4.634 2.063 -5.714 1.00 1.35 N ATOM 0 H HIS A 37 -1.262 1.312 -6.624 1.00 0.78 H new ATOM 0 HA HIS A 37 1.372 0.094 -6.108 1.00 0.82 H new ATOM 0 HB2 HIS A 37 0.416 2.711 -5.027 1.00 0.73 H new ATOM 0 HB3 HIS A 37 1.088 1.577 -3.873 1.00 0.73 H new ATOM 0 HD1 HIS A 37 2.273 4.069 -6.511 1.00 0.82 H new ATOM 0 HD2 HIS A 37 3.588 0.552 -4.509 1.00 1.19 H new ATOM 0 HE1 HIS A 37 4.794 3.829 -6.928 1.00 1.13 H new ATOM 563 N LEU A 38 0.023 -1.464 -4.638 1.00 0.76 N ATOM 564 CA LEU A 38 -0.760 -2.416 -3.855 1.00 0.85 C ATOM 565 C LEU A 38 -0.008 -2.664 -2.564 1.00 0.85 C ATOM 566 O LEU A 38 1.200 -2.861 -2.611 1.00 1.15 O ATOM 567 CB LEU A 38 -1.034 -3.713 -4.647 1.00 1.39 C ATOM 568 CG LEU A 38 -0.179 -4.952 -4.289 1.00 1.12 C ATOM 569 CD1 LEU A 38 -0.668 -5.673 -3.024 1.00 1.50 C ATOM 570 CD2 LEU A 38 -0.269 -5.959 -5.434 1.00 2.51 C ATOM 0 H LEU A 38 0.924 -1.833 -4.941 1.00 0.76 H new ATOM 0 HA LEU A 38 -1.746 -2.010 -3.628 1.00 0.85 H new ATOM 0 HB2 LEU A 38 -2.083 -3.976 -4.513 1.00 1.39 H new ATOM 0 HB3 LEU A 38 -0.892 -3.499 -5.706 1.00 1.39 H new ATOM 0 HG LEU A 38 0.836 -4.594 -4.117 1.00 1.12 H new ATOM 0 HD11 LEU A 38 -0.028 -6.533 -2.825 1.00 1.50 H new ATOM 0 HD12 LEU A 38 -0.629 -4.988 -2.177 1.00 1.50 H new ATOM 0 HD13 LEU A 38 -1.694 -6.010 -3.171 1.00 1.50 H new ATOM 0 HD21 LEU A 38 0.330 -6.838 -5.194 1.00 2.51 H new ATOM 0 HD22 LEU A 38 -1.308 -6.256 -5.577 1.00 2.51 H new ATOM 0 HD23 LEU A 38 0.107 -5.503 -6.350 1.00 2.51 H new ATOM 582 N PHE A 39 -0.715 -2.671 -1.436 1.00 0.74 N ATOM 583 CA PHE A 39 -0.164 -3.010 -0.134 1.00 1.01 C ATOM 584 C PHE A 39 -1.276 -3.635 0.721 1.00 1.09 C ATOM 585 O PHE A 39 -2.402 -3.819 0.264 1.00 2.33 O ATOM 586 CB PHE A 39 0.452 -1.757 0.521 1.00 1.19 C ATOM 587 CG PHE A 39 1.633 -1.156 -0.222 1.00 1.44 C ATOM 588 CD1 PHE A 39 2.769 -1.942 -0.480 1.00 3.31 C ATOM 589 CD2 PHE A 39 1.580 0.166 -0.707 1.00 1.68 C ATOM 590 CE1 PHE A 39 3.818 -1.439 -1.264 1.00 3.69 C ATOM 591 CE2 PHE A 39 2.649 0.686 -1.460 1.00 1.82 C ATOM 592 CZ PHE A 39 3.764 -0.121 -1.749 1.00 2.27 C ATOM 0 H PHE A 39 -1.707 -2.436 -1.405 1.00 0.74 H new ATOM 0 HA PHE A 39 0.640 -3.740 -0.232 1.00 1.01 H new ATOM 0 HB2 PHE A 39 -0.323 -0.997 0.615 1.00 1.19 H new ATOM 0 HB3 PHE A 39 0.771 -2.014 1.531 1.00 1.19 H new ATOM 0 HD1 PHE A 39 2.835 -2.940 -0.072 1.00 3.31 H new ATOM 0 HD2 PHE A 39 0.717 0.782 -0.500 1.00 1.68 H new ATOM 0 HE1 PHE A 39 4.667 -2.065 -1.495 1.00 3.69 H new ATOM 0 HE2 PHE A 39 2.613 1.705 -1.816 1.00 1.82 H new ATOM 0 HZ PHE A 39 4.577 0.271 -2.342 1.00 2.27 H new ATOM 602 N HIS A 40 -0.948 -3.984 1.962 1.00 0.88 N ATOM 603 CA HIS A 40 -1.832 -4.580 2.963 1.00 0.79 C ATOM 604 C HIS A 40 -2.953 -3.597 3.288 1.00 0.85 C ATOM 605 O HIS A 40 -2.648 -2.432 3.537 1.00 1.49 O ATOM 606 CB HIS A 40 -0.931 -4.753 4.184 1.00 0.97 C ATOM 607 CG HIS A 40 -1.254 -5.638 5.338 1.00 0.79 C ATOM 608 ND1 HIS A 40 -0.355 -5.779 6.392 1.00 0.85 N ATOM 609 CD2 HIS A 40 -2.339 -6.442 5.523 1.00 0.91 C ATOM 610 CE1 HIS A 40 -0.914 -6.687 7.207 1.00 1.05 C ATOM 611 NE2 HIS A 40 -2.105 -7.091 6.719 1.00 1.13 N ATOM 0 H HIS A 40 -0.002 -3.851 2.318 1.00 0.88 H new ATOM 0 HA HIS A 40 -2.290 -5.514 2.637 1.00 0.79 H new ATOM 0 HB2 HIS A 40 0.035 -5.087 3.805 1.00 0.97 H new ATOM 0 HB3 HIS A 40 -0.783 -3.755 4.597 1.00 0.97 H new ATOM 0 HD2 HIS A 40 -3.196 -6.548 4.875 1.00 0.91 H new ATOM 0 HE1 HIS A 40 -0.472 -7.044 8.125 1.00 1.05 H new ATOM 0 HE2 HIS A 40 -2.730 -7.765 7.161 1.00 1.13 H new ATOM 619 N GLN A 41 -4.222 -4.020 3.330 1.00 0.62 N ATOM 620 CA GLN A 41 -5.319 -3.066 3.513 1.00 0.70 C ATOM 621 C GLN A 41 -5.110 -2.222 4.768 1.00 0.80 C ATOM 622 O GLN A 41 -5.222 -1.000 4.704 1.00 1.23 O ATOM 623 CB GLN A 41 -6.687 -3.770 3.519 1.00 0.77 C ATOM 624 CG GLN A 41 -7.850 -2.837 3.120 1.00 1.15 C ATOM 625 CD GLN A 41 -8.586 -2.133 4.269 1.00 1.94 C ATOM 626 OE1 GLN A 41 -9.649 -2.577 4.679 1.00 2.29 O ATOM 627 NE2 GLN A 41 -8.088 -0.999 4.753 1.00 3.70 N ATOM 0 H GLN A 41 -4.510 -4.995 3.242 1.00 0.62 H new ATOM 0 HA GLN A 41 -5.315 -2.389 2.659 1.00 0.70 H new ATOM 0 HB2 GLN A 41 -6.656 -4.616 2.833 1.00 0.77 H new ATOM 0 HB3 GLN A 41 -6.877 -4.173 4.514 1.00 0.77 H new ATOM 0 HG2 GLN A 41 -7.460 -2.074 2.446 1.00 1.15 H new ATOM 0 HG3 GLN A 41 -8.577 -3.420 2.555 1.00 1.15 H new ATOM 0 HE21 GLN A 41 -7.200 -0.641 4.401 1.00 3.70 H new ATOM 0 HE22 GLN A 41 -8.594 -0.487 5.476 1.00 3.70 H new ATOM 636 N VAL A 42 -4.803 -2.864 5.898 1.00 0.65 N ATOM 637 CA VAL A 42 -4.614 -2.164 7.161 1.00 0.75 C ATOM 638 C VAL A 42 -3.445 -1.186 7.064 1.00 0.75 C ATOM 639 O VAL A 42 -3.567 -0.064 7.540 1.00 0.92 O ATOM 640 CB VAL A 42 -4.422 -3.152 8.324 1.00 0.86 C ATOM 641 CG1 VAL A 42 -4.358 -2.413 9.667 1.00 0.93 C ATOM 642 CG2 VAL A 42 -5.586 -4.150 8.389 1.00 0.98 C ATOM 0 H VAL A 42 -4.680 -3.875 5.959 1.00 0.65 H new ATOM 0 HA VAL A 42 -5.517 -1.591 7.368 1.00 0.75 H new ATOM 0 HB VAL A 42 -3.485 -3.679 8.144 1.00 0.86 H new ATOM 0 HG11 VAL A 42 -4.222 -3.134 10.473 1.00 0.93 H new ATOM 0 HG12 VAL A 42 -3.520 -1.715 9.659 1.00 0.93 H new ATOM 0 HG13 VAL A 42 -5.286 -1.864 9.825 1.00 0.93 H new ATOM 0 HG21 VAL A 42 -5.429 -4.839 9.219 1.00 0.98 H new ATOM 0 HG22 VAL A 42 -6.521 -3.610 8.538 1.00 0.98 H new ATOM 0 HG23 VAL A 42 -5.636 -4.711 7.456 1.00 0.98 H new ATOM 652 N CYS A 43 -2.311 -1.582 6.471 1.00 0.74 N ATOM 653 CA CYS A 43 -1.147 -0.721 6.444 1.00 0.87 C ATOM 654 C CYS A 43 -1.477 0.554 5.669 1.00 0.65 C ATOM 655 O CYS A 43 -1.150 1.663 6.095 1.00 0.64 O ATOM 656 CB CYS A 43 -0.033 -1.443 5.698 1.00 1.11 C ATOM 657 SG CYS A 43 0.872 -2.627 6.780 1.00 1.51 S ATOM 0 H CYS A 43 -2.186 -2.484 6.012 1.00 0.74 H new ATOM 0 HA CYS A 43 -0.847 -0.477 7.463 1.00 0.87 H new ATOM 0 HB2 CYS A 43 -0.455 -1.979 4.848 1.00 1.11 H new ATOM 0 HB3 CYS A 43 0.668 -0.711 5.297 1.00 1.11 H new ATOM 0 HG CYS A 43 2.052 -2.853 6.284 1.00 1.51 H new ATOM 662 N VAL A 44 -2.067 0.389 4.483 1.00 0.59 N ATOM 663 CA VAL A 44 -2.473 1.512 3.660 1.00 0.59 C ATOM 664 C VAL A 44 -3.325 2.439 4.524 1.00 0.62 C ATOM 665 O VAL A 44 -3.055 3.630 4.645 1.00 0.63 O ATOM 666 CB VAL A 44 -3.274 1.018 2.442 1.00 0.65 C ATOM 667 CG1 VAL A 44 -3.890 2.176 1.654 1.00 1.90 C ATOM 668 CG2 VAL A 44 -2.363 0.236 1.500 1.00 2.13 C ATOM 0 H VAL A 44 -2.272 -0.523 4.075 1.00 0.59 H new ATOM 0 HA VAL A 44 -1.600 2.046 3.286 1.00 0.59 H new ATOM 0 HB VAL A 44 -4.075 0.385 2.824 1.00 0.65 H new ATOM 0 HG11 VAL A 44 -4.446 1.782 0.803 1.00 1.90 H new ATOM 0 HG12 VAL A 44 -4.565 2.737 2.300 1.00 1.90 H new ATOM 0 HG13 VAL A 44 -3.098 2.835 1.296 1.00 1.90 H new ATOM 0 HG21 VAL A 44 -2.938 -0.110 0.641 1.00 2.13 H new ATOM 0 HG22 VAL A 44 -1.553 0.881 1.159 1.00 2.13 H new ATOM 0 HG23 VAL A 44 -1.946 -0.622 2.027 1.00 2.13 H new ATOM 678 N ASP A 45 -4.336 1.866 5.170 1.00 0.73 N ATOM 679 CA ASP A 45 -5.332 2.555 5.977 1.00 0.91 C ATOM 680 C ASP A 45 -4.812 2.788 7.405 1.00 0.94 C ATOM 681 O ASP A 45 -5.543 2.685 8.387 1.00 1.12 O ATOM 682 CB ASP A 45 -6.572 1.655 5.934 1.00 1.17 C ATOM 683 CG ASP A 45 -7.887 2.338 6.268 1.00 1.48 C ATOM 684 OD1 ASP A 45 -7.906 3.586 6.339 1.00 1.95 O ATOM 685 OD2 ASP A 45 -8.878 1.571 6.322 1.00 2.86 O ATOM 0 H ASP A 45 -4.488 0.858 5.142 1.00 0.73 H new ATOM 0 HA ASP A 45 -5.566 3.550 5.598 1.00 0.91 H new ATOM 0 HB2 ASP A 45 -6.651 1.222 4.937 1.00 1.17 H new ATOM 0 HB3 ASP A 45 -6.424 0.829 6.630 1.00 1.17 H new ATOM 690 N GLN A 46 -3.521 3.114 7.513 1.00 0.83 N ATOM 691 CA GLN A 46 -2.809 3.460 8.729 1.00 0.92 C ATOM 692 C GLN A 46 -1.840 4.583 8.358 1.00 0.94 C ATOM 693 O GLN A 46 -1.987 5.719 8.803 1.00 1.21 O ATOM 694 CB GLN A 46 -2.100 2.215 9.290 1.00 0.94 C ATOM 695 CG GLN A 46 -1.303 2.497 10.568 1.00 1.14 C ATOM 696 CD GLN A 46 -0.430 1.301 10.941 1.00 1.63 C ATOM 697 OE1 GLN A 46 0.496 0.951 10.219 1.00 2.58 O ATOM 698 NE2 GLN A 46 -0.682 0.663 12.077 1.00 2.11 N ATOM 0 H GLN A 46 -2.913 3.143 6.695 1.00 0.83 H new ATOM 0 HA GLN A 46 -3.475 3.806 9.519 1.00 0.92 H new ATOM 0 HB2 GLN A 46 -2.843 1.444 9.496 1.00 0.94 H new ATOM 0 HB3 GLN A 46 -1.427 1.815 8.531 1.00 0.94 H new ATOM 0 HG2 GLN A 46 -0.678 3.378 10.424 1.00 1.14 H new ATOM 0 HG3 GLN A 46 -1.987 2.722 11.386 1.00 1.14 H new ATOM 0 HE21 GLN A 46 -1.456 0.964 12.670 1.00 2.11 H new ATOM 0 HE22 GLN A 46 -0.102 -0.128 12.357 1.00 2.11 H new ATOM 707 N ARG A 47 -0.848 4.290 7.511 1.00 0.77 N ATOM 708 CA ARG A 47 0.131 5.297 7.112 1.00 0.80 C ATOM 709 C ARG A 47 -0.504 6.387 6.256 1.00 0.79 C ATOM 710 O ARG A 47 -0.147 7.553 6.399 1.00 0.94 O ATOM 711 CB ARG A 47 1.316 4.632 6.417 1.00 0.79 C ATOM 712 CG ARG A 47 2.443 5.628 6.107 1.00 0.96 C ATOM 713 CD ARG A 47 3.692 4.864 5.654 1.00 1.13 C ATOM 714 NE ARG A 47 4.839 5.749 5.412 1.00 1.39 N ATOM 715 CZ ARG A 47 6.074 5.316 5.121 1.00 1.80 C ATOM 716 NH1 ARG A 47 7.077 6.188 5.002 1.00 2.18 N ATOM 717 NH2 ARG A 47 6.306 4.013 4.954 1.00 2.49 N ATOM 0 H ARG A 47 -0.705 3.371 7.093 1.00 0.77 H new ATOM 0 HA ARG A 47 0.505 5.792 8.008 1.00 0.80 H new ATOM 0 HB2 ARG A 47 1.704 3.833 7.049 1.00 0.79 H new ATOM 0 HB3 ARG A 47 0.978 4.169 5.490 1.00 0.79 H new ATOM 0 HG2 ARG A 47 2.126 6.321 5.328 1.00 0.96 H new ATOM 0 HG3 ARG A 47 2.669 6.224 6.991 1.00 0.96 H new ATOM 0 HD2 ARG A 47 3.959 4.129 6.413 1.00 1.13 H new ATOM 0 HD3 ARG A 47 3.465 4.312 4.742 1.00 1.13 H new ATOM 0 HE ARG A 47 4.686 6.756 5.469 1.00 1.39 H new ATOM 0 HH11 ARG A 47 6.904 7.185 5.132 1.00 2.18 H new ATOM 0 HH12 ARG A 47 8.016 5.858 4.781 1.00 2.18 H new ATOM 0 HH21 ARG A 47 5.543 3.343 5.048 1.00 2.49 H new ATOM 0 HH22 ARG A 47 7.247 3.687 4.733 1.00 2.49 H new ATOM 731 N LEU A 48 -1.431 6.038 5.363 1.00 0.70 N ATOM 732 CA LEU A 48 -2.070 7.013 4.488 1.00 0.76 C ATOM 733 C LEU A 48 -3.370 7.517 5.125 1.00 0.98 C ATOM 734 O LEU A 48 -4.350 7.740 4.422 1.00 1.70 O ATOM 735 CB LEU A 48 -2.326 6.417 3.087 1.00 0.70 C ATOM 736 CG LEU A 48 -1.086 6.033 2.256 1.00 0.64 C ATOM 737 CD1 LEU A 48 -0.055 7.165 2.210 1.00 0.82 C ATOM 738 CD2 LEU A 48 -0.399 4.736 2.706 1.00 0.65 C ATOM 0 H LEU A 48 -1.755 5.080 5.229 1.00 0.70 H new ATOM 0 HA LEU A 48 -1.398 7.861 4.361 1.00 0.76 H new ATOM 0 HB2 LEU A 48 -2.945 5.527 3.205 1.00 0.70 H new ATOM 0 HB3 LEU A 48 -2.909 7.137 2.513 1.00 0.70 H new ATOM 0 HG LEU A 48 -1.480 5.854 1.256 1.00 0.64 H new ATOM 0 HD11 LEU A 48 0.803 6.852 1.614 1.00 0.82 H new ATOM 0 HD12 LEU A 48 -0.506 8.050 1.760 1.00 0.82 H new ATOM 0 HD13 LEU A 48 0.273 7.400 3.223 1.00 0.82 H new ATOM 0 HD21 LEU A 48 0.463 4.541 2.068 1.00 0.65 H new ATOM 0 HD22 LEU A 48 -0.070 4.839 3.740 1.00 0.65 H new ATOM 0 HD23 LEU A 48 -1.102 3.907 2.630 1.00 0.65 H new ATOM 750 N ILE A 49 -3.388 7.721 6.447 1.00 0.82 N ATOM 751 CA ILE A 49 -4.492 8.409 7.108 1.00 0.91 C ATOM 752 C ILE A 49 -4.246 9.909 6.970 1.00 0.85 C ATOM 753 O ILE A 49 -4.957 10.602 6.248 1.00 1.61 O ATOM 754 CB ILE A 49 -4.623 7.949 8.575 1.00 1.21 C ATOM 755 CG1 ILE A 49 -5.136 6.498 8.581 1.00 1.59 C ATOM 756 CG2 ILE A 49 -5.586 8.849 9.368 1.00 2.26 C ATOM 757 CD1 ILE A 49 -5.229 5.901 9.989 1.00 2.36 C ATOM 0 H ILE A 49 -2.646 7.417 7.078 1.00 0.82 H new ATOM 0 HA ILE A 49 -5.446 8.165 6.641 1.00 0.91 H new ATOM 0 HB ILE A 49 -3.647 8.016 9.056 1.00 1.21 H new ATOM 0 HG12 ILE A 49 -6.120 6.464 8.113 1.00 1.59 H new ATOM 0 HG13 ILE A 49 -4.473 5.882 7.974 1.00 1.59 H new ATOM 0 HG21 ILE A 49 -5.652 8.494 10.396 1.00 2.26 H new ATOM 0 HG22 ILE A 49 -5.215 9.874 9.361 1.00 2.26 H new ATOM 0 HG23 ILE A 49 -6.574 8.818 8.909 1.00 2.26 H new ATOM 0 HD11 ILE A 49 -5.597 4.877 9.926 1.00 2.36 H new ATOM 0 HD12 ILE A 49 -4.242 5.905 10.452 1.00 2.36 H new ATOM 0 HD13 ILE A 49 -5.915 6.496 10.592 1.00 2.36 H new ATOM 769 N THR A 50 -3.217 10.433 7.638 1.00 1.46 N ATOM 770 CA THR A 50 -2.888 11.851 7.584 1.00 1.74 C ATOM 771 C THR A 50 -2.066 12.146 6.328 1.00 1.59 C ATOM 772 O THR A 50 -1.041 12.824 6.391 1.00 2.30 O ATOM 773 CB THR A 50 -2.128 12.222 8.869 1.00 2.20 C ATOM 774 OG1 THR A 50 -2.778 11.604 9.962 1.00 2.86 O ATOM 775 CG2 THR A 50 -2.092 13.733 9.124 1.00 3.33 C ATOM 0 H THR A 50 -2.592 9.885 8.229 1.00 1.46 H new ATOM 0 HA THR A 50 -3.792 12.457 7.526 1.00 1.74 H new ATOM 0 HB THR A 50 -1.099 11.882 8.754 1.00 2.20 H new ATOM 0 HG1 THR A 50 -2.307 11.827 10.792 1.00 2.86 H new ATOM 0 HG21 THR A 50 -1.543 13.934 10.044 1.00 3.33 H new ATOM 0 HG22 THR A 50 -1.597 14.231 8.290 1.00 3.33 H new ATOM 0 HG23 THR A 50 -3.110 14.110 9.220 1.00 3.33 H new ATOM 783 N ASN A 51 -2.469 11.624 5.167 1.00 1.07 N ATOM 784 CA ASN A 51 -1.769 11.910 3.930 1.00 0.92 C ATOM 785 C ASN A 51 -2.621 11.477 2.746 1.00 0.89 C ATOM 786 O ASN A 51 -3.508 10.644 2.900 1.00 1.20 O ATOM 787 CB ASN A 51 -0.420 11.174 3.901 1.00 0.94 C ATOM 788 CG ASN A 51 0.623 12.108 3.323 1.00 1.14 C ATOM 789 OD1 ASN A 51 0.356 12.772 2.329 1.00 1.31 O ATOM 790 ND2 ASN A 51 1.791 12.205 3.940 1.00 1.90 N ATOM 0 H ASN A 51 -3.273 11.005 5.066 1.00 1.07 H new ATOM 0 HA ASN A 51 -1.585 12.982 3.867 1.00 0.92 H new ATOM 0 HB2 ASN A 51 -0.136 10.864 4.907 1.00 0.94 H new ATOM 0 HB3 ASN A 51 -0.495 10.269 3.298 1.00 0.94 H new ATOM 0 HD21 ASN A 51 2.501 12.848 3.589 1.00 1.90 H new ATOM 0 HD22 ASN A 51 1.980 11.637 4.766 1.00 1.90 H new ATOM 797 N LYS A 52 -2.324 11.983 1.549 1.00 0.72 N ATOM 798 CA LYS A 52 -2.890 11.446 0.326 1.00 0.72 C ATOM 799 C LYS A 52 -1.975 11.839 -0.824 1.00 0.70 C ATOM 800 O LYS A 52 -2.325 12.678 -1.644 1.00 1.02 O ATOM 801 CB LYS A 52 -4.346 11.908 0.114 1.00 0.98 C ATOM 802 CG LYS A 52 -4.588 13.422 0.246 1.00 2.06 C ATOM 803 CD LYS A 52 -5.851 13.811 -0.533 1.00 2.96 C ATOM 804 CE LYS A 52 -6.040 15.330 -0.543 1.00 4.39 C ATOM 805 NZ LYS A 52 -6.716 15.782 -1.783 1.00 5.83 N ATOM 0 H LYS A 52 -1.690 12.769 1.407 1.00 0.72 H new ATOM 0 HA LYS A 52 -2.946 10.359 0.385 1.00 0.72 H new ATOM 0 HB2 LYS A 52 -4.668 11.592 -0.878 1.00 0.98 H new ATOM 0 HB3 LYS A 52 -4.981 11.392 0.835 1.00 0.98 H new ATOM 0 HG2 LYS A 52 -4.698 13.693 1.296 1.00 2.06 H new ATOM 0 HG3 LYS A 52 -3.729 13.973 -0.136 1.00 2.06 H new ATOM 0 HD2 LYS A 52 -5.780 13.443 -1.556 1.00 2.96 H new ATOM 0 HD3 LYS A 52 -6.722 13.335 -0.083 1.00 2.96 H new ATOM 0 HE2 LYS A 52 -6.628 15.631 0.324 1.00 4.39 H new ATOM 0 HE3 LYS A 52 -5.070 15.820 -0.456 1.00 4.39 H new ATOM 0 HZ1 LYS A 52 -6.465 16.773 -1.974 1.00 5.83 H new ATOM 0 HZ2 LYS A 52 -6.411 15.188 -2.581 1.00 5.83 H new ATOM 0 HZ3 LYS A 52 -7.746 15.702 -1.666 1.00 5.83 H new ATOM 819 N LYS A 53 -0.801 11.222 -0.930 1.00 0.51 N ATOM 820 CA LYS A 53 -0.049 11.276 -2.179 1.00 0.51 C ATOM 821 C LYS A 53 0.808 10.029 -2.289 1.00 0.47 C ATOM 822 O LYS A 53 1.175 9.465 -1.260 1.00 0.61 O ATOM 823 CB LYS A 53 0.772 12.565 -2.359 1.00 0.70 C ATOM 824 CG LYS A 53 1.901 12.781 -1.339 1.00 1.66 C ATOM 825 CD LYS A 53 1.503 13.702 -0.184 1.00 2.30 C ATOM 826 CE LYS A 53 1.815 15.182 -0.438 1.00 3.02 C ATOM 827 NZ LYS A 53 0.996 15.765 -1.522 1.00 3.46 N ATOM 0 H LYS A 53 -0.357 10.689 -0.182 1.00 0.51 H new ATOM 0 HA LYS A 53 -0.766 11.302 -2.999 1.00 0.51 H new ATOM 0 HB2 LYS A 53 1.206 12.561 -3.359 1.00 0.70 H new ATOM 0 HB3 LYS A 53 0.094 13.417 -2.309 1.00 0.70 H new ATOM 0 HG2 LYS A 53 2.207 11.816 -0.936 1.00 1.66 H new ATOM 0 HG3 LYS A 53 2.767 13.203 -1.849 1.00 1.66 H new ATOM 0 HD2 LYS A 53 0.435 13.592 0.005 1.00 2.30 H new ATOM 0 HD3 LYS A 53 2.021 13.381 0.720 1.00 2.30 H new ATOM 0 HE2 LYS A 53 1.648 15.746 0.480 1.00 3.02 H new ATOM 0 HE3 LYS A 53 2.870 15.288 -0.690 1.00 3.02 H new ATOM 0 HZ1 LYS A 53 1.226 16.774 -1.626 1.00 3.46 H new ATOM 0 HZ2 LYS A 53 1.198 15.270 -2.414 1.00 3.46 H new ATOM 0 HZ3 LYS A 53 -0.012 15.662 -1.289 1.00 3.46 H new ATOM 841 N CYS A 54 1.102 9.596 -3.512 1.00 0.50 N ATOM 842 CA CYS A 54 2.092 8.556 -3.731 1.00 0.55 C ATOM 843 C CYS A 54 3.439 9.279 -3.624 1.00 0.71 C ATOM 844 O CYS A 54 3.693 10.161 -4.444 1.00 0.87 O ATOM 845 CB CYS A 54 1.935 7.985 -5.155 1.00 0.64 C ATOM 846 SG CYS A 54 1.606 6.191 -5.142 1.00 0.84 S ATOM 0 H CYS A 54 0.667 9.951 -4.363 1.00 0.50 H new ATOM 0 HA CYS A 54 1.996 7.733 -3.023 1.00 0.55 H new ATOM 0 HB2 CYS A 54 1.119 8.499 -5.663 1.00 0.64 H new ATOM 0 HB3 CYS A 54 2.842 8.183 -5.727 1.00 0.64 H new ATOM 851 N PRO A 55 4.317 8.947 -2.668 1.00 1.17 N ATOM 852 CA PRO A 55 5.609 9.603 -2.521 1.00 1.54 C ATOM 853 C PRO A 55 6.637 8.984 -3.481 1.00 1.87 C ATOM 854 O PRO A 55 7.732 8.615 -3.067 1.00 3.17 O ATOM 855 CB PRO A 55 5.963 9.374 -1.047 1.00 2.33 C ATOM 856 CG PRO A 55 5.396 7.980 -0.781 1.00 2.42 C ATOM 857 CD PRO A 55 4.105 7.984 -1.599 1.00 1.67 C ATOM 0 HA PRO A 55 5.595 10.664 -2.771 1.00 1.54 H new ATOM 0 HB2 PRO A 55 7.039 9.413 -0.878 1.00 2.33 H new ATOM 0 HB3 PRO A 55 5.511 10.126 -0.400 1.00 2.33 H new ATOM 0 HG2 PRO A 55 6.079 7.196 -1.106 1.00 2.42 H new ATOM 0 HG3 PRO A 55 5.204 7.816 0.279 1.00 2.42 H new ATOM 0 HD2 PRO A 55 3.894 6.993 -2.001 1.00 1.67 H new ATOM 0 HD3 PRO A 55 3.252 8.266 -0.982 1.00 1.67 H new ATOM 865 N ILE A 56 6.282 8.846 -4.763 1.00 1.51 N ATOM 866 CA ILE A 56 7.150 8.305 -5.807 1.00 1.83 C ATOM 867 C ILE A 56 6.502 8.584 -7.173 1.00 1.61 C ATOM 868 O ILE A 56 7.184 8.961 -8.123 1.00 2.30 O ATOM 869 CB ILE A 56 7.455 6.804 -5.555 1.00 2.44 C ATOM 870 CG1 ILE A 56 8.893 6.428 -5.956 1.00 2.75 C ATOM 871 CG2 ILE A 56 6.442 5.831 -6.173 1.00 3.35 C ATOM 872 CD1 ILE A 56 9.287 6.772 -7.395 1.00 3.05 C ATOM 0 H ILE A 56 5.361 9.115 -5.109 1.00 1.51 H new ATOM 0 HA ILE A 56 8.122 8.798 -5.793 1.00 1.83 H new ATOM 0 HB ILE A 56 7.354 6.688 -4.476 1.00 2.44 H new ATOM 0 HG12 ILE A 56 9.584 6.930 -5.279 1.00 2.75 H new ATOM 0 HG13 ILE A 56 9.024 5.356 -5.808 1.00 2.75 H new ATOM 0 HG21 ILE A 56 6.736 4.806 -5.946 1.00 3.35 H new ATOM 0 HG22 ILE A 56 5.452 6.025 -5.759 1.00 3.35 H new ATOM 0 HG23 ILE A 56 6.417 5.970 -7.254 1.00 3.35 H new ATOM 0 HD11 ILE A 56 10.318 6.466 -7.573 1.00 3.05 H new ATOM 0 HD12 ILE A 56 8.628 6.249 -8.088 1.00 3.05 H new ATOM 0 HD13 ILE A 56 9.196 7.847 -7.550 1.00 3.05 H new ATOM 884 N CYS A 57 5.177 8.407 -7.268 1.00 1.21 N ATOM 885 CA CYS A 57 4.370 8.799 -8.404 1.00 1.15 C ATOM 886 C CYS A 57 4.155 10.317 -8.254 1.00 1.45 C ATOM 887 O CYS A 57 5.016 11.044 -7.765 1.00 3.10 O ATOM 888 CB CYS A 57 3.040 7.990 -8.371 1.00 0.96 C ATOM 889 SG CYS A 57 3.291 6.295 -7.725 1.00 0.92 S ATOM 0 H CYS A 57 4.631 7.971 -6.525 1.00 1.21 H new ATOM 0 HA CYS A 57 4.835 8.591 -9.367 1.00 1.15 H new ATOM 0 HB2 CYS A 57 2.312 8.512 -7.749 1.00 0.96 H new ATOM 0 HB3 CYS A 57 2.621 7.938 -9.376 1.00 0.96 H new ATOM 0 HG CYS A 57 2.600 6.139 -6.635 1.00 0.92 H new ATOM 894 N ARG A 58 2.994 10.815 -8.668 1.00 1.16 N ATOM 895 CA ARG A 58 2.623 12.224 -8.514 1.00 1.19 C ATOM 896 C ARG A 58 1.108 12.371 -8.628 1.00 1.07 C ATOM 897 O ARG A 58 0.602 13.100 -9.472 1.00 1.44 O ATOM 898 CB ARG A 58 3.377 13.103 -9.528 1.00 1.48 C ATOM 899 CG ARG A 58 3.259 12.608 -10.973 1.00 3.71 C ATOM 900 CD ARG A 58 4.132 13.460 -11.899 1.00 4.06 C ATOM 901 NE ARG A 58 4.197 12.873 -13.245 1.00 6.50 N ATOM 902 CZ ARG A 58 4.910 11.789 -13.580 1.00 7.98 C ATOM 903 NH1 ARG A 58 4.827 11.293 -14.815 1.00 10.25 N ATOM 904 NH2 ARG A 58 5.697 11.195 -12.680 1.00 7.75 N ATOM 0 H ARG A 58 2.277 10.251 -9.124 1.00 1.16 H new ATOM 0 HA ARG A 58 2.918 12.572 -7.524 1.00 1.19 H new ATOM 0 HB2 ARG A 58 2.994 14.122 -9.469 1.00 1.48 H new ATOM 0 HB3 ARG A 58 4.430 13.142 -9.251 1.00 1.48 H new ATOM 0 HG2 ARG A 58 3.565 11.563 -11.033 1.00 3.71 H new ATOM 0 HG3 ARG A 58 2.219 12.655 -11.297 1.00 3.71 H new ATOM 0 HD2 ARG A 58 3.728 14.471 -11.958 1.00 4.06 H new ATOM 0 HD3 ARG A 58 5.137 13.542 -11.485 1.00 4.06 H new ATOM 0 HE ARG A 58 3.657 13.326 -13.982 1.00 6.50 H new ATOM 0 HH11 ARG A 58 4.221 11.739 -15.504 1.00 10.25 H new ATOM 0 HH12 ARG A 58 5.369 10.468 -15.071 1.00 10.25 H new ATOM 0 HH21 ARG A 58 5.758 11.566 -11.732 1.00 7.75 H new ATOM 0 HH22 ARG A 58 6.237 10.370 -12.941 1.00 7.75 H new ATOM 918 N VAL A 59 0.387 11.647 -7.778 1.00 0.80 N ATOM 919 CA VAL A 59 -1.065 11.554 -7.774 1.00 0.77 C ATOM 920 C VAL A 59 -1.487 11.568 -6.311 1.00 0.68 C ATOM 921 O VAL A 59 -0.755 11.036 -5.468 1.00 0.69 O ATOM 922 CB VAL A 59 -1.462 10.257 -8.511 1.00 0.78 C ATOM 923 CG1 VAL A 59 -2.787 9.645 -8.047 1.00 0.92 C ATOM 924 CG2 VAL A 59 -1.548 10.537 -10.013 1.00 1.18 C ATOM 0 H VAL A 59 0.819 11.086 -7.043 1.00 0.80 H new ATOM 0 HA VAL A 59 -1.562 12.376 -8.289 1.00 0.77 H new ATOM 0 HB VAL A 59 -0.686 9.528 -8.276 1.00 0.78 H new ATOM 0 HG11 VAL A 59 -2.988 8.738 -8.617 1.00 0.92 H new ATOM 0 HG12 VAL A 59 -2.723 9.401 -6.987 1.00 0.92 H new ATOM 0 HG13 VAL A 59 -3.594 10.360 -8.207 1.00 0.92 H new ATOM 0 HG21 VAL A 59 -1.828 9.624 -10.538 1.00 1.18 H new ATOM 0 HG22 VAL A 59 -2.298 11.306 -10.197 1.00 1.18 H new ATOM 0 HG23 VAL A 59 -0.579 10.881 -10.375 1.00 1.18 H new ATOM 934 N ASP A 60 -2.632 12.181 -5.992 1.00 0.71 N ATOM 935 CA ASP A 60 -3.172 12.089 -4.650 1.00 0.73 C ATOM 936 C ASP A 60 -3.981 10.799 -4.529 1.00 0.68 C ATOM 937 O ASP A 60 -4.701 10.399 -5.437 1.00 0.75 O ATOM 938 CB ASP A 60 -3.894 13.369 -4.199 1.00 1.16 C ATOM 939 CG ASP A 60 -5.195 13.740 -4.891 1.00 1.66 C ATOM 940 OD1 ASP A 60 -6.055 14.289 -4.153 1.00 2.78 O ATOM 941 OD2 ASP A 60 -5.258 13.572 -6.127 1.00 2.94 O ATOM 0 H ASP A 60 -3.189 12.737 -6.641 1.00 0.71 H new ATOM 0 HA ASP A 60 -2.356 12.022 -3.930 1.00 0.73 H new ATOM 0 HB2 ASP A 60 -4.098 13.278 -3.132 1.00 1.16 H new ATOM 0 HB3 ASP A 60 -3.202 14.202 -4.321 1.00 1.16 H new ATOM 946 N ILE A 61 -3.777 10.081 -3.424 1.00 0.63 N ATOM 947 CA ILE A 61 -4.254 8.719 -3.237 1.00 0.61 C ATOM 948 C ILE A 61 -5.760 8.688 -2.995 1.00 0.70 C ATOM 949 O ILE A 61 -6.383 7.655 -3.216 1.00 0.79 O ATOM 950 CB ILE A 61 -3.485 8.105 -2.052 1.00 0.54 C ATOM 951 CG1 ILE A 61 -1.971 8.164 -2.257 1.00 0.56 C ATOM 952 CG2 ILE A 61 -3.853 6.655 -1.772 1.00 0.55 C ATOM 953 CD1 ILE A 61 -1.561 7.712 -3.650 1.00 0.60 C ATOM 0 H ILE A 61 -3.264 10.442 -2.620 1.00 0.63 H new ATOM 0 HA ILE A 61 -4.073 8.135 -4.140 1.00 0.61 H new ATOM 0 HB ILE A 61 -3.780 8.716 -1.199 1.00 0.54 H new ATOM 0 HG12 ILE A 61 -1.623 9.184 -2.091 1.00 0.56 H new ATOM 0 HG13 ILE A 61 -1.481 7.535 -1.514 1.00 0.56 H new ATOM 0 HG21 ILE A 61 -3.272 6.289 -0.925 1.00 0.55 H new ATOM 0 HG22 ILE A 61 -4.916 6.588 -1.540 1.00 0.55 H new ATOM 0 HG23 ILE A 61 -3.635 6.048 -2.651 1.00 0.55 H new ATOM 0 HD11 ILE A 61 -0.477 7.772 -3.747 1.00 0.60 H new ATOM 0 HD12 ILE A 61 -1.884 6.683 -3.808 1.00 0.60 H new ATOM 0 HD13 ILE A 61 -2.028 8.357 -4.394 1.00 0.60 H new ATOM 965 N GLU A 62 -6.302 9.810 -2.519 1.00 0.77 N ATOM 966 CA GLU A 62 -7.680 10.012 -2.097 1.00 0.91 C ATOM 967 C GLU A 62 -8.192 8.867 -1.214 1.00 2.45 C ATOM 968 O GLU A 62 -8.790 7.900 -1.680 1.00 3.86 O ATOM 969 CB GLU A 62 -8.558 10.286 -3.320 1.00 2.87 C ATOM 970 CG GLU A 62 -9.926 10.818 -2.875 1.00 3.12 C ATOM 971 CD GLU A 62 -10.939 10.806 -4.020 1.00 5.06 C ATOM 972 OE1 GLU A 62 -11.835 9.934 -3.982 1.00 5.90 O ATOM 973 OE2 GLU A 62 -10.816 11.683 -4.903 1.00 6.23 O ATOM 0 H GLU A 62 -5.746 10.659 -2.413 1.00 0.77 H new ATOM 0 HA GLU A 62 -7.729 10.893 -1.457 1.00 0.91 H new ATOM 0 HB2 GLU A 62 -8.071 11.011 -3.972 1.00 2.87 H new ATOM 0 HB3 GLU A 62 -8.685 9.371 -3.899 1.00 2.87 H new ATOM 0 HG2 GLU A 62 -10.302 10.211 -2.051 1.00 3.12 H new ATOM 0 HG3 GLU A 62 -9.816 11.835 -2.498 1.00 3.12 H new